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Ke, Xianglin; Hong, Tao; Jin, Peng; Nagler, S. E.; Granroth, G. E.; Lumsden, M. D.; Mao, Zhiqiang

doi:10.1103/physrevb.84.014422

Cited by 16 publications

(22 citation statements)

References 35 publications

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“…Our results concerning self consistency stand in contrast to past calculations using atomcentered basis sets, which suggest that eigenvalue, QS, and fully self-consistent GW can improve spectral properties for molecules. [2][3][4][5]10,13,15,17,22,24,52,55 At the same time, the systematic deterioration in accuracy in our QSGW also differs from a plane-wave implementation of self-consistent GW , which does not show a clear trend for increasing or decreasing accuracy with the same DFT-LDA starting point. 19 We observe that for self-consistent GW , numerical considerations such as the choice of a quasiparticle basis for self-consistency, as well as the basis set chosen to represent wave functions, must be better understood before a consensus can be reached on the theoretical accuracy of self-consistent GW for molecules.…”

Section: -77mentioning

confidence: 80%

“…In several examples with atom-centered basis sets, the accuracy of selfconsistent GW is competitive with G 0 W 0 predictions using Hartree-Fock and hybrid functional mean-field starting points. [2][3][4][5]10,13,15,17,22,24,52,55 However, recent results for fully self-consistent GW on a plane-wave basis set report slightly larger errors. 19 Overall, self-consistent GW pushes the IPs upward compared to G 0 W 0 with a DFT starting point, and it shifts IPs slightly downward when using a Hartree-Fock starting point.…”

Section: 5354mentioning

confidence: 93%

“…The mean-field Green's function G 0 that corresponds to the solution of Equation 1 when ∆Σ = 0 is used in the Dyson equation for G, (4) in which space-time variables are expressed in many-body notation: 1 ≡ (r 1 , t 1 ). To obtain the interacting oneelectron Green's function, the Dyson equation above can be solved self-consistently with the following equations:…”

Section: -24mentioning

confidence: 99%

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Excitation spectra of aromatic molecules within a real-spaceGW-BSE formalism: Role of self-consistency and vertex corrections

et al. 2016

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We present first-principle calculations on the vertical ionization potentials (IPs), electron affinities (EAs), and singlet excitation energies on an aromatic-molecule test set (benzene, thiophene, 1,2,5-thiadiazole, naphthalene, benzothiazole, and tetrathiafulvalene) within the GW and BetheSalpeter equation (BSE) formalisms. Our computational framework, which employs a real-space basis for ground-state and a transition-space basis for excited-state calculations, is well-suited for high-accuracy calculations on molecules, as we show by comparing against G0W0 calculations within a plane-wave-basis formalism. We then generalize our framework to test variants of the GW approximation that include a local-density approximation (LDA)-derived vertex function (ΓLDA) and quasiparticle-self-consistent (QS) iterations. We find that ΓLDA and quasiparticle self-consistency shift IPs and EAs by roughly the same magnitude, but with opposite sign for IPs and same sign for EAs. G0W0 and QSGW ΓLDA are more accurate for IPs, while G0W0ΓLDA and QSGW are best for EAs. For optical excitations, we find that perturbative GW -BSE underestimates the singlet excitation energy, while self-consistent GW -BSE results in good agreement with previous best-estimate values for both valence and Rydberg excitations. Finally, our work suggests that a hybrid approach, where G0W0 energies are used for occupied orbitals and G0W0ΓLDA for unoccupied orbitals, also yields optical excitation energies in good agreement with experiment but at a smaller computational cost.

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Section: -77mentioning

confidence: 80%

Section: 5354mentioning

confidence: 93%

Section: -24mentioning

confidence: 99%

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Excitation spectra of aromatic molecules within a real-spaceGW-BSE formalism: Role of self-consistency and vertex corrections

et al. 2016

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“…This procedure has been applied successfully to a variety of systems, including strongly correlated materials. [73][74][75][76][77] However, both ev-scGW and QP-scGW may still have a considerable starting-point dependence. 42 They also do not satisfy points (ii) and (iii).…”

Section: Introductionmentioning

confidence: 99%

Benchmark ofGWmethods for azabenzenes

et al. 2012

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Many-body perturbation theory in the GW approximation is a useful method for describing electronic properties associated with charged excitations. A hierarchy of GW methods exists, starting from non-self-consistent G 0 W 0 , through partial self-consistency in the eigenvalues (evscGW) and in the Green's function (scGW 0 ), to fully self-consistent GW (scGW). Here, we assess the performance of these methods for benzene, pyridine, and the diazines. The quasiparticle spectra are compared to photoemission spectroscopy (PES) experiments with respect to all measured particle removal energies and the ordering of the frontier orbitals. We find that the accuracy of the calculated spectra does not match the expectations based on their level of selfconsistency. In particular, for certain starting points G 0 W 0 and scGW 0 provide spectra in better agreement with the PES than scGW.

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“…This appears to be a one-dimensional analog of the quasi-two dimensional ferromagnetic Ca 3 Ru 2 O 7 [31,32] where ferromagnetically coupled bilayers are stacked antiferromagnetically along the out-of-plane direction. A possible mechanism that drives the antiferromagnetic transition in TaFe 1+y Te 3 is via the superexchange interaction involving Fe2 interstitials, which requires further investigations.…”

mentioning

confidence: 99%